3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

C17H15N5O3 — CID 38876554

IUPAC3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc(Cc3ccccc3)no2)c1=O
InChIInChI=1S/C17H15N5O3/c1-2-21-10-13(9-18)16(23)22(17(21)24)11-15-19-14(20-25-15)8-12-6-4-3-5-7-12/h3-7,10H,2,8,11H2,1H3
InChIKeyWSDUMWQYWSAHGR-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.92
Rot. Bonds5

About 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 38876554) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID38876554
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc(Cc3ccccc3)no2)c1=O
InChIInChI=1S/C17H15N5O3/c1-2-21-10-13(9-18)16(23)22(17(21)24)11-15-19-14(20-25-15)8-12-6-4-3-5-7-12/h3-7,10H,2,8,11H2,1H3
InChIKeyWSDUMWQYWSAHGR-UHFFFAOYSA-N
XLogP0.92
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (CID 38876554) is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2nc(Cc3ccccc3)no2)c1=O.
What is the InChIKey of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is WSDUMWQYWSAHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-2-21-10-13(9-18)16(23)22(17(21)24)11-15-19-14(20-25-15)8-12-6-4-3-5-7-12/h3-7,10H,2,8,11H2,1H3.
What are the key properties of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 337.34 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 38876554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).